(2S)-1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one

• ChemBase编号: 717892
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)[C@H](Cc1ccccc1)O)C2
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C21H20FN3O2/c22-16-8-4-7-15(12-16)20-23-17-9-10-25(13-18(17)24-20)21(27)19(26)11-14-5-2-1-3-6-14/h1-8,12,19,26H,9-11,13H2,(H,23,24)/t19-/m0/s1
• InChIKey: IBIXGHVOOYEPLQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one
• IUPAC传统名: (2S)-1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one
• 别名: (2S)-1-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxo-3-phenylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 11.642534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.199897
• LogD (pH = 7.4): 2.4075465
• Log P: 2.4110417
• 摩尔折射率: 110.7351 cm^3
• 极化性: 38.79899 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.41
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4